ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate

C12H19N3O4 — CID 14488339

IUPACethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C12H19N3O4/c1-6-18-10(16)8-7-9(14-15(8)5)13-11(17)19-12(2,3)4/h7H,6H2,1-5H3,(H,13,14,17)
InChIKeyIAPAEGWHIHWVDG-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.94
Rot. Bonds3

About ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate

ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate (PubChem CID 14488339) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
PubChem CID14488339
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nameethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C12H19N3O4/c1-6-18-10(16)8-7-9(14-15(8)5)13-11(17)19-12(2,3)4/h7H,6H2,1-5H3,(H,13,14,17)
InChIKeyIAPAEGWHIHWVDG-UHFFFAOYSA-N
XLogP1.94
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate (CID 14488339) is ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate is CCOC(=O)c1cc(NC(=O)OC(C)(C)C)nn1C.
What is the InChIKey of ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate?
The InChIKey is IAPAEGWHIHWVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-6-18-10(16)8-7-9(14-15(8)5)13-11(17)19-12(2,3)4/h7H,6H2,1-5H3,(H,13,14,17).
What are the key properties of ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate?
ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate is sourced from PubChem (CID 14488339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).